tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C43H58N4O14 — CID 58599013

About tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 58599013) has the molecular formula C43H58N4O14 and a molecular weight of 854.95 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 58599013
• Molecular Formula: C43H58N4O14
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.39
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)ccc3nc2-1
• InChI: InChI=1S/C43H58N4O14/c1-5-43(53)33-26-35-37-30(27-47(35)38(49)32(33)28-59-39(43)50)24-29-25-31(10-11-34(29)46-37)60-41(52)45-14-9-7-6-8-13-44-40(51)58-23-22-57-21-20-56-19-18-55-17-16-54-15-12-36(48)61-42(2,3)4/h10-11,24-26,53H,5-9,12-23,27-28H2,1-4H3,(H,44,51)(H,45,52)/t43-/m1/s1
• InChIKey: BYNLVXQPRMOASC-VZUYHUTRSA-N
• XLogP: 4.25
• TPSA: 221.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 58599013) is tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)ccc3nc2-1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is BYNLVXQPRMOASC-VZUYHUTRSA-N. The full InChI is InChI=1S/C43H58N4O14/c1-5-43(53)33-26-35-37-30(27-47(35)38(49)32(33)28-59-39(43)50)24-29-25-31(10-11-34(29)46-37)60-41(52)45-14-9-7-6-8-13-44-40(51)58-23-22-57-21-20-56-19-18-55-17-16-54-15-12-36(48)61-42(2,3)4/h10-11,24-26,53H,5-9,12-23,27-28H2,1-4H3,(H,44,51)(H,45,52)/t43-/m1/s1.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 854.95 g/mol, XLogP of 4.25, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[6-[[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 58599013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).